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Title: Towards a unified framework for coarse-graining particle-based simulations.

Abstract

Different coarse-graining techniques for soft matter systems have been developed in recent years, however it is often very demanding to find the method most suitable for the problem studied. For this reason we began to develop the VOTCA toolkit to allow for easy comparison of different methods. We have incorporated 6 different techniques into the package and implemented a powerful and parallel analysis framework plus multiple simulation back-ends. We will discuss the specifics of the package by means of various studies, which have been performed with the toolkit and highlight problems we encountered along the way.

Authors:
 [1]
  1. Los Alamos National Laboratory
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
MPI-P
OSTI Identifier:
1044819
Report Number(s):
LA-UR-12-21100
TRN: US1203397
DOE Contract Number:  
AC52-06NA25396
Resource Type:
Conference
Resource Relation:
Conference: Modeling Soft Matter: Linking Multiple Length and Time Scales ; 2012-06-04 - 2012-06-08 ; Santa Barbara, California, United States
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; SIMULATION; ATOMIC PHYSICS; LANL

Citation Formats

Junghans, Christoph. Towards a unified framework for coarse-graining particle-based simulations.. United States: N. p., 2012. Web.
Junghans, Christoph. Towards a unified framework for coarse-graining particle-based simulations.. United States.
Junghans, Christoph. Thu . "Towards a unified framework for coarse-graining particle-based simulations.". United States. https://www.osti.gov/servlets/purl/1044819.
@article{osti_1044819,
title = {Towards a unified framework for coarse-graining particle-based simulations.},
author = {Junghans, Christoph},
abstractNote = {Different coarse-graining techniques for soft matter systems have been developed in recent years, however it is often very demanding to find the method most suitable for the problem studied. For this reason we began to develop the VOTCA toolkit to allow for easy comparison of different methods. We have incorporated 6 different techniques into the package and implemented a powerful and parallel analysis framework plus multiple simulation back-ends. We will discuss the specifics of the package by means of various studies, which have been performed with the toolkit and highlight problems we encountered along the way.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2012},
month = {6}
}

Conference:
Other availability
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